Aerosol Science and Technology

ISSN: 0278-6826 (Print) 1521-7388 (Online) Journal homepage: https://www.tandfonline.com/loi/uast20

A coupled CFD-Monte Carlo method for simulating

complex aerosol dynamics in turbulent flows

Shuyuan Liu & Tat Leung Chan

To cite this article: Shuyuan Liu & Tat Leung Chan (2017) A coupled CFD-Monte Carlo method
for simulating complex aerosol dynamics in turbulent flows, Aerosol Science and Technology, 51:3,
269-281, DOI: 10.1080/02786826.2016.1260087

To link to this article: https://doi.org/10.1080/02786826.2016.1260087

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AEROSOL SCIENCE AND TECHNOLOGY
2017, VOL. 51, NO. 3, 269–281
http://dx.doi.org/10.1080/02786826.2016.1260087

A coupled CFD-Monte Carlo method for simulating complex aerosol dynamics

in turbulent flows
Shuyuan Liua and Tat Leung Chana,b
a
Department of Mechanical Engineering, The Hong Kong Polytechnic University, Kowloon, Hong Kong; bThe Hong Kong Polytechnic University,
Shenzhen Research Institute, Shenzhen, P.R. China

ABSTRACT ARTICLE HISTORY

A coupled computational fluid dynamics (CFD)-Monte Carlo method is presented to simulate Received 20 May 2016
complex aerosol dynamics in turbulent flows. A Lagrangian particle method-based probability Accepted 26 October 2016
density function (PDF) transport equation is formulated to solve the population balance equation EDITOR
(PBE) of aerosol particles. The formulated CFD-Monte Carlo method allows investigating the Yannis Drossinos
interaction between turbulence and aerosol dynamics and incorporating individual aerosol dynamic
kernels as well as obtaining full particle size distribution (PSD). Several typical cases of aerosol
dynamic processes including turbulent coagulation, nucleation and growth are studied and
compared to the sectional method with excellent agreement. Coagulation in both laminar and
turbulent flows is simulated and compared to demonstrate the effect of turbulence on aerosol
dynamics. The effect of jet Reynolds (Rej) number on aerosol dynamics in turbulent flows is fully
investigated for each of the studied cases. The results demonstrate that Rej number has significant
impact on a single aerosol dynamic process (e.g., coagulation) and the simultaneous competitive
aerosol dynamic processes in turbulent flows. This newly modified CFD-Monte Carlo/PDF method
renders an efficient method for simulating complex aerosol dynamics in turbulent flows and
provides a better insight into the interactions between turbulence and the full PSD of aerosol
particles.

1. Introduction
Turbulent flows with complex aerosol dynamics of poly-
dispersed particles are encountered in many scientific
and engineering problems. Examples mainly include the
exhaust particle formation and evolution in the wake of
the studied ground vehicle (Chan et al. 2010), the
dynamics and dispersion of nanoparticles in urban
atmospheric environment (Yu et al. 2009; Kumar et al.
2011), the nanoparticle synthesis in turbulent reacting
flows (Yu et al. 2008; Akroyd et al. 2011), and the for-
mation of soot particles in combustion engines (Chan
and Cheng 2007; Cenker et al. 2013; Pang et al. 2016).
Particles involved in the aerosol processes are character-
ized by a polydispersed particle size distribution (PSD).
The control over PSD of the particles in turbulent flows
is of paramount significance in many industrial and
engineering applications because PSD reveals the basic
properties of product particles or emission particles,
which in turn determines the engineering application or
environmental effect. The PSD is subject to turbulent
flow field besides the complex aerosol dynamics that
particles are involved.
Population balance equation (PBE) is used to describe
the evolution of PSD of particles mathematically
(Ramkrishna, 2000), which is a transport equation of
particle number density function dependent on space
coordinates, time, and particle size. Depending on actual
aerosol dynamic processes, different source terms such
as coagulation, nucleation and growth may appear in
PBE, as shown in Equation (4) of Section 2.1. Combining
different source terms into different physical processes,
the PBE (i.e., in Equation (4)) is obviously an integro-dif-
ferential equation. There has been a large number of
research studies concerning the solution of PBE in
spatially homogeneous domain i.e., zero dimensional
PBE (Efendiev 2004; Yu et al. 2009; Chan et al. 2010;
Zhou and Chan 2011; Geng et al. 2013; Yu and Chan
2015; Liu et al. 2015).
However, in actual industrial and engineering applica-
tions, an inhomogeneous flow field is generally encountered

CONTACT Tat Leung Chan mmtlchan@polyu.edu.hk Department of Mechanical Engineering, The Hong Kong Polytechnic University, Kowloon,
Hong Kong.
Color versions of one or more of the figure in the article can be found online at www.tandfonline.com/uast.
© 2017 American Association for Aerosol Research
270 S. LIU AND T. L. CHAN
which has a profound impact on aerosol dynamic processes.
Those processes are basically dependent on local flow field
variables (e.g., temperature, concentration). Thus the solu-
tion for multidimensional PBE including convection and
diffusion terms becomes significant for aerosol dynamics in
turbulent flows. Coupling the PBE of aerosol dynamics with
CFD method provides a very promising approach to deal
with the spatially inhomogeneous problems of aerosol
dynamics (Kruis et al. 2012; Zhao and Zheng 2013; Zhou
and Chan 2014; Zhou and He 2014; Akridis and Rigopoulos
2015; Amokrane et al. 2016). In laminar flow, the coupling
of CFD to PBE can be easily accomplished via proper trans-
formation of PBE. However, in turbulent flows, the closure
problems arise due to the effect of turbulence on aerosol
dynamic processes (e.g., coagulation, nucleation and
growth) as such physical processes are highly dependent on
the local field variables. Moreover, the relationship between
turbulence, particle properties and collision kernels of aero-
sol dynamics is not well understood due to the theoretical
limitations and experimental difficulties (Reade and Collins
2000; Balachandar and Eaton 2010). Thus particular atten-
tion is paid to examine the effect of turbulence on aerosol
dynamics and the evolution of PSD of aerosol dynamics in
the present study.
Probability density function (PDF) methods based on a
PDF transport equation have been proposed and used to
deal with turbulence, scalar transport or combustion prob-
lems in turbulent reactive flows for more than three decades
(Pope 1981, 1985; Valino 1998; Sabel’nikov and Soulard
2005; Meyer 2010; Pope and Tirunagari 2014; Consalvi and
Nmira 2016). Originated mainly from the work of Lundgren
(1967), the PDF approach has then been improved and
extended by many eminent researchers. Monte Carlo meth-
ods for solving the joint scalar and velocity-scalar PDF were
developed by Pope (1981, 1985) and were reviewed compre-
hensively in the book by Fox (2003). The PBE-PDF trans-
port equation was firstly derived in Rigopoulos (2007), and
the CFD-Lagrangian Monte Carlo method was also firstly
proposed and developed in Di Veroli and Rigopoulos (2010,
2011), based on which the CFD-Lagrangian Monte Carlo
method is further modified in the present study. Both PSD
and particle number density distribution can then be treated
without additional assumptions for closure via the trans-
ported PDF methods. The full PSD can thus be obtained
directly with the transported PDF methods. The work of Di
Veroli and Rigopoulos (2010) was the first paper to develop
a Lagrangian Monte Carlo method for the PDF of the PSD
for a reactive precipitation problem and this method was
used on an aerosol condensation problem in Di Veroli and
Rigopoulos (2011). The concept was applied to LES in Pes-
mazoglou et al. (2014) and to deal with aggregation in Pes-
mazoglou et al. (2016). Moreover, complex and arbitrary
kernels of aerosol dynamics are allowed since no closure is
required for the PBE. These PDF methods can be divided
into three categories i.e. Eulerian particle method (Pope
1981), Lagrangian particle method (Pope, 1985) and Euler-
ian field method (Sabel’nikov and Soulard 2005). Both the
advantages and disadvantages of the methods and possible
improvements can easily be identified in the comparison
between Eulerian and Lagrangian Monte Carlo PDF meth-
ods (Mobus et al. 2001; Zhang and Chen 2007; Jaishree and
Haworth 2012).
Lagrangian particle Monte Carlo algorithms (Pope
1985) have been regarded as the mainstream approach for
solving PDF transport equations in most applications of
PDF methods to date (Jaishree and Haworth 2012). The
PDF is represented by a great number of notional particles
which evolve according to the prescribed stochastic differ-
ential equations (SDE), and weighted averages over the
particles in a small amount of neighboring grids are used
to approximate the local mean quantities. As the mean
velocity and turbulence are required before advancing in
every time step, it is necessary to couple the Lagrangian
particle method with a conventional CFD solver to formu-
late a hybrid Lagrangian particle/Eulerian mesh PDF
method (Jaishree and Haworth 2012). The main advantage
of Lagrangian particle method relative to Eulerian PDF
method is that the spatial-transport algorithm has much
higher accuracy. The number of grid cells required for
equivalent accuracy is thus considerably smaller and the
total computational cost of Lagrangian PDF is only pro-
portional to the number of notional particles despite of the
special care required for reducing statistical error. In the
present study, a newly modified consistent hybrid Lagrang-
ian particle/Eulerian mesh PDF method based mainly on
the work of Rigopoulos (2007) is presented for the coupled
CFD-Monte Carlo simulation of aerosol dynamics in tur-
bulent flows. The novelty of the present study is to investi-
gate the effect of Rej number on the PSD of typical aerosol
dynamic processes in turbulent flows. The enhancing effect
of turbulence on aerosol dynamic processes as well as the
competition and transition between different aerosol
dynamic processes are noted and analyzed. A new particle
tracking method with high computational efficiency is
adopted in the Monte Carlo simulation. Moreover, the
operator splitting technique recently proposed by Liu and
Chan (2016) for solving simultaneous aerosol dynamic
processes is also used to increase the computational effi-
ciency and accuracy.
2. Methodology
2.1. Governing equations
The governing equations of the coupled fluid-particle
dynamics in incompressible flows include the continuity

and momentum equations i.e. Navier–Stokes equa-
tions (1) and (2) as well as species transport equation i.e.
Eq. (3) (Rigopoulos, 2007).
r
u .x; t/ D 0
@u .x; t/=@t C .u .x; t/
r /u .x; t/
D n r 2 u .x; t/ ¡ r P .x; t/=r
@Ya =@t C r .u .x; t/
Ya /
D Da r 2 Ya C v_ ðY1 ; Y2 ; . . . ; Ym Þ
where u is the velocity of the carrier fluid phase, n is the
kinematic viscosity which is assumed constant, x is the
coordinates of particles, t is the time, P is the pressure, r
is the fluid density, Ya is the mass fraction of species (i.e.,
a D 1, 2,…, m), Da is the diffusion coefficient in compo-
sition space and v_ is the source term determined by the
aerosol dynamic processes (i.e., coagulation, nucleation
and growth) in the present study. An in-house time-
dependent Reynolds Averaged Navier Stokes (RANS)
code and k-e turbulence model are used together with
the following transported PDF method. More detailed
information about the in-house CFD code can be found
in Section S1 of the online supplementary information
(SI).
The PBE in terms of particle number density n(v, x, t),
a function of particle volume as well as of space coordi-
nates and time, can be written as Equation (4), in which
n(v, x, t) is written as n(v) for simplicity,
@n.v/=@t C r .u
n.v// C @.G.Y1 ; Y2 ; . . . ; Ym ; v/n.v//=@v
D Dp r 2 n.v/ C B.Y1 ; Y2 ; . . . ; Ym ; v/
d.v ¡ v0 /
Rv¡v
C 1=2 v0 0 K.u; v ¡ u/n.u; t/n.v ¡ u; t/du
R1
¡ n.v; t/ 0 K.u; v/n.u; t/du
The terms in PBE, i.e., Equation (4) from the
left-hand side to the right-hand side are:
 Accumulation term of the particle number density.
 Convection term in physical space, u is the velocity
of carrier fluid phase.
 Condensation/growth term in phase space, where
GðY1 ; Y2 ; . . . ; Ym ; vÞ is the growth kernel, Ym is the
function species concentration, m is the number of
species and v is the particle volume.
 Particle diffusion term, where Dp is the diffusion
coefficients of particles.
 Nucleation term, where BðY1 ; Y2 ; . . . ; Ym ; vÞ is the
nucleation kernel, Ym is the function species concen-
tration and v is the particle volume. This term
AEROSOL SCIENCE AND TECHNOLOGY 271
contributes a source for particle with the size of v0
which is the minimum particle size of the nuclei.
 Coagulation term, which consists of two parts. The
first part is the birth part accounting for all the pos-
½1 sible gains in particle number density with size of v
due to the coagulation between particle of size
(v-v0) and v0. The factor 1/2 is used to prevent dou-
½2
ble counting the coagulation events. The second
part is the death part accounting for all the loss of
particles with size of v due to all the possible combi-
½3
nations. K(u,v) is the coagulation kernel dependent
on the size of colliding pairs.
2.2. PDF transport equation formulation
The derivation of PDF formulation for aerosol dynamics
in turbulent flows is based on the work of Rigopoulos
(2007). First of all, a joint multipoint PDF of the mass
concentration and particle number density of species at
full size range is introduced so that the expected PSD at
any point can be determined:
Y.x; t/; n.v; x; t/  f .Y; N; x; t/ ½5
where Y  y1 ; y2 ; . . . ; ym and N  n1 ; n2 ; . . . ; nn have
the following constraints:
ya < Ya .x; t/ < ya C dy
½6
n < N.vi ; x; t/ < n C dn
and the normalization property is also satisfied:
R1 R1
f .Y; N; x; t/dYdN D 1 ½7
0 0
2.2.1. Discretization of the continuous PBE
As the continuous function of n(v, x, t) is needed for the
source terms (e.g., the nucleation growth/condensation
and coagulation), the continuous PBE is discretized on
½4
the basis of the approximation of infinite space points
with finite space points (Rigopoulos and Jones 2003):
NðvÞ  fNðv1 Þ; Nðv2 Þ; . . . ; Nðvn Þg¼fN1 ; N2 ; . . . ; Nn g
½8
The discretized form of PBE can be written as:
@Ni =@t C r ðu
Ni Þ C G1 ðYÞ
Ni C G2
Ni1
X
i1
¼ Dp r 2 Ni C B1 ðYÞ C 1=2 ai-j;j ðvi-j ; vjÞ
Ni-j Nj
j¼1 ½9
X
n
¡ Ni ai;j ðvi ; vj Þ
Nj
j¼1
272 S. LIU AND T. L. CHAN

where N is the set of particle number density, u is the veloc- process with mean <DWi > D 0 and covariance
ity of carrier fluid phase, G1 and G2 are the growth kernels, <DWi DWj > D Dtdi,j , CN is the characteristic scale con-
ai-j,j and ai,j are the coagulation kernels and v is the particle cerning micro mixing, W _ i ðN; YÞ is the source term for
volume. More details about the discretization of the con- accounting the variation of particle number density,
tinuous PBE can be found in Section S3 of the SI. G T is the turbulent diffusion coefficient, < U > is the
average velocity.
2.2.2. Final PDF transport equation It is noteworthy that a new particle tracking method
Based on full derivations in Rigopoulos (2007), the final is used in the simulation of coagulation events of par-
transport equation of PDF is expressed as follows: ticles. Instead of looping several neighboring grid cells
which contain a large amount of notional particles, the
@f Xm X m
@2 ð r Ya
r Ya
FÞ loop checking will be carried out within only one grid
¼ ¡ u
f ¡ < u0 r F > ¡ D
@t a¼1 b¼1
@ya @yb cell. It implies that the loop checking will be per-
X n X n
@ ð r Ni
r Ni
FÞ
2
@ formed over all the particles located within the grid
 Dp  ½B1 ðy1 ; y2 ; . . . ; ym Þ
f  cell to counter check if they are involved in coagula-
i¼1 j¼1
@n i @nj @y a

@ tion events. The possible grid cell in which the tracked

þ ½ðG1 ðy1 ; y2 ; . . . ; ym Þni  G2 ni1 Þ
f 
@ni
Xn
@ Xi1 X n
@ X
 ½1=2 ðaij
nij nj Þ
f  þ
i¼1
@ni j¼1 i¼1
@ni i¼1
M N
F ¼ P dðYa  ya Þ
P dðNi  ni Þ
a¼1 i¼1
where u
f and < u 0 r F > are the convection terms in
physical space due to mean velocity field and turbulent
transport, respectively, f is the joint composition PDF
of particles and equals to < F > , ai,j is the coagulation
kernel, m is the number of species and F is a fine-grained
density (Lundgren 1967).
2.3. Monte Carlo simulation
The Monte Carlo method developed by Pope (1981,
1985) is further extended to solve the PDF transport
equation of aerosol dynamics in turbulent flows. The
underlying concept of this Monte Carlo method is to
simulate a number of stochastic entities, whose evolution
statistics obtained via stochastic differential equations as
well as CFD method approximate the PDF of interest.
The stochastic model for the evolution of particle posi-
tion and particle number density used to advance PDF is
as follows (Di Veroli and Rigopoulos 2010):
X n ðt þ DtÞ ¼ X n ðtÞ þ ½ < U > ðX n ðtÞ; tÞ
þ r G T ðX n ðtÞ; tÞDt
1=2
þ ½2G T ðX ðtÞ; tÞ
n
particles may be located after a time step, Dt is deter-
n mined before sorting its possible coagulation partners.
½ni ½ðaij
Nj Þ
f  Then Monte Carlo method is applied to determine the
probability of certain aerosol dynamic events in the
½10a certain grid cell. It is reasonably assumed that all the
coagulation events within one time step, Dt of a
½10b tracked notional particle take place in one same grid
cell. By this assumption, the computational time spent
on sorting particles for coagulation is greatly reduced,
thus increasing the computational efficiency. The oper-
ator splitting technique of second-order accuracy in
Liu and Chan (2016) is used to deal with the intra-cell
simultaneous aerosol dynamic processes. The operator
splitting technique separates the integration into mul-
tiple steps rather than integrates all the aerosol
dynamic processes together in a single step. The
implementation procedures of the present modified
Lagrangian PDF approach-based CFD-Monte Carlo
method can be found in Section S2 of the SI.
2.4. Simulation analysis
In order to analyze the variation of particle number
density along the axial distance, the particle number
density is sampled at different evenly distributed posi-
tions in the axial direction with the interval of
0.125 m. The normalized particle number density is
defined as the ratio of local particle number density
to the particle number density at the outlet of the
½11 nozzle as follows:
DW
Nn ¼ Nl =N0 ½13

N n ðt þ DtÞ ¼ N n ðtÞ þ ½CN =2ð < N n ðtÞ >

½12 where Nn is the normalized particle number density, Nl
 N n ðtÞÞ þ W_ i ðN; YÞDt
is the local particle number density in the computa-
where DWi is a Gaussian pseudo-random number for tional domain and N0 is the particle number density at
representing the stochastic fluctuations of Wiener the outlet of the nozzle.
 AEROSOL SCIENCE AND TECHNOLOGY 273

Figure 1. Three-dimensional schematic configuration of a cylindrical aerosol reactor (two-dimensional axisymmetric grid is generated in
the rectangular domain ABCD, not in scale).

3. Numerical simulation setup kinetic energy distributions in the aerosol reactor can be
found in Section S5 of the SI. Temperature is kept at
The configuration of the aerosol reactor in the present 300 K for all the computational domain. The standard
study is shown in Figure 1. The aerosol reactor is a cylin- k-e turbulence model is used for the turbulence compu-
drical aerosol reactor with radius of 0.225 m and length tation. After balancing the computational accuracy and
of 2 m. A nozzle with radius of 0.005 m and length of cost, 30 notional particles are allocated in each cell in the
0.01 m is located at the center of the cylindrical aerosol present Monte Carlo simulation. The simulation param-
reactor. Three partitions with height of 0.05 m and thick- eters for aerosol dynamics in turbulent flows are summa-
ness of 0.0005 m are evenly mounted in the axial direc- rized in Table 1. The computational grid of the present
tion inside the cylindrical aerosol reactor in order to coupled CFD-Monte Carlo method can be found in
enhance mixing. For aerosol dynamics in turbulent flows, Figure S1 of the SI.
particles with a volume fraction of 0.1 in the carrier gas
(air) is injected from the nozzle while gas phase (air) is
injected through the gas phase inlet. The injected par- 4. Results and discussion
ticles are potassium chloride (KCl) particles with a size 4.1. Coagulation in laminar and turbulent flows
range of 0.1 mm to 6.4 mm and density of 1980 kg/m3
(Calvo et al. 2013). The injection velocity of particulate As mentioned above in Section 3, the inlet of fluid and
phase ranges from 10 m/s to 40 m/s, the inlet velocity of particulate phases is switched to simulate laminar flow,
gas phase is 0.5 m/s. Coagulation kernel is obtained using i.e., the particles are injected into the aerosol reactor
the turbulent coagulation model by Saffman and Turner through the air inlet while air is injected through the
(1956). The nucleation rate is kept constant at 7.5 £ 106/
m3¢s with constant growth rate of 6.2 £ 10¡11 m/s. Table 1. Simulation parameters for aerosol dynamics in turbulent
flows.
Aerosol dynamics in laminar flow is also investigated in
the same aerosol reactor for comparison with aerosol Particulate phase Potassium chloride (KCl)
dynamics in turbulent flows, which is carried out by Particle density (kg/m3) 1980
switching the inlet conditions of velocity and species Initial particle size range (mm) 0.1¡6.4
Injection velocity of the jet (m/s) 10¡40
between the inlets of the nozzle and the gas phase. Corresponding Rej of the jet 3200¡12,800
Specifically, for the study of aerosol dynamics in the Velocity of continuous phase (m/s) 0.5
laminar flow, particles enter the gas phase inlet instead Coagulation model Turbulent kernel (Saffman and
Turner 1956)
of the nozzle as shown in Figure 1 while the nozzle is Nucleation rate (#/m3
s) 7.5 £ 106
used for the entry of air at a low velocity of 0.5 m/s. Growth rate (m/s) 6.2 £ 10¡11
The number of cells in the 8112
Four injection velocities of particulate phase, i.e., computational domain
10 m/s, 15 m/s, 20 m/s, and 40 m/s are used to The number of simulation particles 30
per cell
investigate the effect of jet Reynolds (Rej) number on the Turbulence model k-e model
aerosol dynamics in turbulent flows. The turbulent
274 S. LIU AND T. L. CHAN
Figure 2. Initial PSD before entering the aerosol reactor.
nozzle (Figure 1). The Rej number at the nozzle is 3200
with the injection velocity of 10 m/s for turbulent flows.
The entry velocity of the gas phase (air) is 0.5 m/s for
both cases.
Figure 2 shows the initial PSD of particles before
entering the aerosol reactor. It can be seen that small
particles account for the majority of the total particle
population. Figure 3 shows the PSD for particles after
coagulation in both laminar and turbulent flows. Com-
pared with the PSD in Figure 2, it can be seen that the
PSD in Figure 3 varies significantly in its shape and order
of magnitude (decreasing from the magnitude of 1019 to
1016) due to coagulation. Coagulation is obviously
enhanced in turbulent flows which can be seen from the
wider spectrum of PSD and higher maxima of particle
number density when compared to that in laminar flow.
This is because coagulation in an inter-particle process is
dependent on the concentration and the mixing effect of
particles. Enhanced coagulation leads to a higher number
density of particles with diameter of 0.6 mm. As coagula-
tion is only enhanced but the coagulation mechanism is
not changed, the peaks of the PSDs for laminar and
Figure 3. PSD in laminar and turbulent coagulation.
Figure 4. Particle number density (#/m3) contour in laminar and
turbulent coagulation.
turbulent coagulation processes in Figure 3 appear in the
same particle size.
Figure 4 shows the particle number density distribu-
tion within the same aerosol reactor for laminar and tur-
bulent flows, respectively. As particle number density
decreases during pure coagulation process, the coagula-
tion rate distribution can be characterized by the particle
number density distribution within the reactor. From
Figure 4a, the high particle number density regions can
be found throughout the first half of the reactor in lami-
nar flow which implies low coagulation rates in these
regions. The particle number density does not decrease
significantly until the second half of the reactor. It sug-
gests that coagulation mainly takes place in the second
half of the reactor, which renders high particle number
density and low average coagulation rate throughout the
whole reactor in laminar flow. It can be seen from
Figure 4b, however, the particle number density in tur-
bulent flows remains very low in most of the regions
within the aerosol reactor except for some zones near the
outlet of the aerosol reactor and behind the partitions. It
demonstrates that coagulation process is obviously
enhanced in turbulent flow compared to coagulation in
laminar flow.
4.2. Coagulation in turbulent flows
The effect of Rej number on coagulation process in
turbulent flows is further studied. Varied jet velocities of
10 m/s, 15 m/s, 20 m/s, and 40 m/s are used with
corresponding Re numbers of 3200, 4800, 6400, and
12800, respectively. The results obtained via the present
modified Lagrangian Monte Carlo/PDF (LMC-PDF)
method are directly compared with that obtained with
the population balance sectional method (PBSM)
(Hounslow et al. 1988).
Figure 5 shows the obvious effect of different Rej
numbers on the PSD of aerosol particles experiencing
coagulation process in turbulent flows. With Re number
 AEROSOL SCIENCE AND TECHNOLOGY 275

Figure 5. PSD in turbulent coagulation: Case A, Rej D 3200; Case Figure 6. Average diameter of particles for different aerosol
B, Rej D 4800; Case C, Rej D 6400; Case D, Rej D 12800 (the PBSM dynamic processes in turbulent flows.
results are obtained on the basis of the method proposed by
Hounslow et al. 1988).
particles in the aerosol reactor. The Rej number of 0 cor-
of the jet increasing from 3200 to 12800, the PSDs responds to the initial PSD of aerosol dynamics before
become wider and higher, with the peaks moving entering the aerosol reactor. As higher Reynold number
towards the higher end of particle size range, which of the jet is related to higher turbulent intensity in the
yields a more evenly distributed population of particles. present study, the increase of average diameter with Rej
By controlling proper turbulent flow field, the control number indicates that coagulation is significantly
over PSD of aerosol particles can be achieved, which is of enhanced, which may be explained by the enhanced mix-
importance in industrial and engineering applications. ing and more frequent collisions between particles.
Comparing the results obtained with the present modi- The particle number density (#/m3) contour in turbu-
fied LMC-PDF method and PBSM (Hounslow et al. lent coagulation under different Rej number is shown in
1988), an excellent agreement can be observed, which Figure 7. It can be seen that despite of the similar distri-
validates the reliability and computational efficiency of bution pattern of particle number density in the reactor,
this modified LMC-PDF method. The wider PSD with the particle number density decreased with increasing
increasing Rej number is also in accordance with the pre- Rej number due to coagulation, which suggests an
vious research studies by Reade and Collins (2000) and increase in average coagulation rate with the increase of
Garrick (2015), which reveals the effect of turbulence on
PSD. By increasing Rej numbers, turbulence induced
mixing is greatly enhanced, which leads to an enhanced
coagulation process. Meanwhile, the peaks of PSD mov-
ing towards the higher end of particle size spectrum with
increasing Rej number implies that more and larger par-
ticles are produced by enhanced coagulation. In other
words, as coagulation is enhanced, larger particles have a
better chance to appear due to more frequent collisions.
According to the definition of particle number based
average diameter of particles (Friedlander 2000), the
number averaged particle diameter can be obtained by
integrating the PSD over the entire particle diameter
range and then averaging over the total particle number
density of particles. Using this method, the initial average
diameter and average diameters of particles under
the turbulent coagulation with different Rej numbers are
obtained and shown in Figure 6. An increase in average
diameter from 0.124 mm to 0.245 mm can be observed
with increasing Re number from 0 to 12,800, which is an Figure 7. Particle number density (#/m3) contour in turbulent
obvious increase considering the large number of aerosol coagulation.
276 S. LIU AND T. L. CHAN
Figure 8. Normalized particle number density in turbulent
coagulation.
Rej number. Figure 8 shows the variation of normalized
particle number density with the axial distance under
different Rej numbers. As coagulation process continu-
ously reduces particle number density, it can be seen that
the normalized particle number density for any given Rej
number decreases with the axial distance as coagulation
process takes place. Consider the same axial position, the
difference between the normalized particle number den-
sity shows the different coagulation rates. Obviously, a
higher Rej number yields higher turbulence, which in
turn leads to a higher coagulation rate. The results in
Figure 8 show clearly the enhancing effect of turbulence
on coagulation. When Rej number reaches 12,800, the
maximum value used in the present study, it can be
observed that the normalized particle number density
first decreases rapidly, then decreases slightly and finally
decreases with the rate almost equal to that with Rej
number of 6400. The three-stage decrease of normalized
particle number density indicates that the coagulation
rate experiences with three different stages. This may be
explained by the physical nature of coagulation process.
Coagulation is a binary particle event which is dependent
on local concentration of particles and micro-mixing.
Coagulation rate is first increased due to the enhanced
mixing caused by high turbulence, which consumes a
large number of particles in a short time. As a result, a
low local concentration of particles in turn reduces the
coagulation rate until more particles are accumulated
and coagulation rate increases again in the final stage.
4.3. Coagulation and nucleation in turbulent flows
The effect of different Rej numbers on two simultaneous
aerosol dynamic processes (i.e., coagulation and nucle-
ation) in turbulent flows is studied. The adopted Rej
numbers are the same as described before. Coagulation
process is modeled by the turbulence model used in Saff-
man and Turner (1956) while nucleation rate is kept
constant as 7.5 £ 106/m3
s for all the studied cases. Also,
the results are validated with the PBSM (Hounslow et al.
1988).
The PSD of turbulent coagulation and nucleation for
different Rej numbers is shown in Figure 9. Compared
with the PSD shown in Figure 5, in which only coagula-
tion is involved, the PSDs presented in Figure 9 become
much more complicated due to the simultaneous coagu-
lation and nucleation processes in turbulent flows. For
the case with Rej number of 3200, the PSD extends
throughout the full particle size range with peaks falling
into both small size range (less than 1 mm) and large size
range (larger than 2 mm), which suggests that the simul-
taneous nucleation and coagulation processes taking
place and producing small particles and relatively large
particles simultaneously. As Rej number increases from
3200 to 4800, a new peak appears on the new PSD whose
position is around 2.5 mm while the other part of
the PSD only varies slightly. It indicates that coagulation
process is enhanced, which produces relatively larger
particles to some extent. However, as Rej number
increases from 4800 to 6400, a new peak appears at the
position of 1 mm on the PSD while the other part of the
PSD remains basically the same. It is probably because
nucleation process is enhanced. With further increase of
Rej number from 6400 to 12,800, the shape of PSD and
the positions of peaks both remain unchanged, but the
values of the peaks are greatly increased, which implies
the competition between coagulation and nucleation is
not changed. With Rej number increases from 4800 to
12,800, a transition from coagulation-dominant mecha-
nism to competitive co-existence of coagulation and
nucleation can be reasonably concluded from Figure 6.
Figure 9. PSD for simultaneous coagulation and nucleation in
turbulent flows: Case A, Rej D 3200; Case B, Rej D 4800; Case C,
Rej D 6400; Case D, Rej D 12800 (the PBSM results are obtained
on the basis of the method proposed by Hounslow et al. 1988).

According to Garrick (2015), nucleation is the dominant
process until the collapse of the jet potential core and
turbulent mixing begins in the proximal region of the jet,
where coagulation becomes the dominant process and
leads to a broader PSD. Although increasing Rej number
may lead to stronger turbulence in order to enhance
coagulation, high velocity of jet also causes the delay of
turbulent mixing in which nucleation becomes dominant
in the proximal region of the jet. The reason accounting
for the change of PSD mentioned above can be verified
by the evolution of average diameter of particles with
increasing Rej number as shown in Figure 6. It can be
seen that the average diameter of particles increases
slightly with increasing Rej number from 3200 to 4800,
and reaches the peak of around 0.8 mm on the PSD. This
is due to the enhanced coagulation as nucleation leads to
smaller average diameter of particles. Moreover, Figure 6
shows that average diameter of particles decreases when
Rej number is larger than 4800, which yields a maximum
average diameter of particles at RejD 4800 for these four
studied cases. The Rej number at zero corresponds to the
initial average diameter of particles before entering into
the aerosol reactor.
The contour of particle number density for simulta-
neous coagulation and nucleation is shown in Figure 10.
With Rej number increasing from 3200 to 4800, the
maxima of the particle number density decreases, imply-
ing that coagulation process which reduces particle den-
sity is dominant. An increase of the maxima of particle
number density is observed when Rej number increases
Figure 10. Particle number density (#/m3) contour for simulta-
neous coagulation and nucleation in turbulent flows.
AEROSOL SCIENCE AND TECHNOLOGY 277
from 4800 to 12,800. Comparing Figure 10 with Figure 6,
it can be found that the variation particle number density
contour is consistent with the variation of average parti-
cle diameter, which reflects the fact that coagulation
becomes dominant with Rej number increasing from
3200 to 4800. However, as Rej number increases from
4800 to 12,800, nucleation becomes dominant in the
competition with coagulation as the average diameter
decreases continuously.
Figure 11 shows the variation of normalized particle
number density with axial distance. It can be seen
clearly that the normalized particle number density
experiences significant change with Rej number
increasing from 3200 to 12,800. The normalized parti-
cle number density increases rapidly with Rej number
of 3200, which implies that nucleation is the dominant
mechanism resulting in a large number of new par-
ticles. As Rej number increases from 3200 to 4800, the
normalized particle number density decreases signifi-
cantly, indicating that the dominant mechanism in the
aerosol reactor changes from nucleation to coagulation
as the latter reduces the total number of particles,
which is also in accordance with the increase of aver-
age particle diameter as shown in Figure 6. However,
as the Rej number further increases from 4800 to
12,800, the normalized particle number density also
increases when compared with Rej number of 4800 at
the same axial position. These results indicate that
coagulation is weakened while nucleation is enhanced
when Rej number increases from 4800 to 12,800,
which is consistent with the findings in Garrick (2015)
that too high injection velocity causes the delay of tur-
bulent mixing and in turn reduces coagulation rate as
mentioned above.
Figure 11. Normalized particle number density for simultaneous
coagulation and nucleation in turbulent flows.
278 S. LIU AND T. L. CHAN

4.4. Coagulation, nucleation and growth in 12800, implying that nucleation process is further
turbulent flows enhanced to be the dominant process.
The average diameters of particles for different Rej
Complex aerosol dynamics in turbulent flows has been
numbers are calculated in order to reveal the physical
widely encountered and is a challenging problem in the
mechanism behind the change of the PSD. Figure 6
numerical research. The PSDs of aerosol particles
shows an increase in average diameter for increasing Rej
experiencing simultaneous coagulation, nucleation and
number from 3200 to 4800. Whereas for Rej number
growth processes under different Rej numbers are
larger than 4800 (within these four studied Rej numbers),
shown in Figure 12. The results are also validated with
the average diameter of particles decreases with increas-
PBSM (Hounslow et al. 1988). Comparing with the
ing Re number. Based on the average diameter of par-
results of PSDs in Figure 9, it can be found that the
ticles calculated from the obtained PSD, it can be
shape of the PSDs is basically the same except for the
concluded that, with increasing Rej number from 4800 to
positions and values of some peaks on them. The PSD
6400, the change of the peak at around 0.6 mm is due to
at Rej D 3200 is also characterized by its peaks, which
pure nucleation as neither growth nor coagulation leads
are closer to the lower end of the particle size range
to the decrease in average diameter. Comparing the case
when compared to that in Figure 9. The different posi-
of turbulent coagulation and nucleation with this case in,
tions of peaks of the PSD should be due to the growth
it can be found that the particle number density of small
process since the other conditions in this case are the
particles increases with Rej number in both of the two
same with that in turbulent coagulation and nucleation
cases, which implies that nucleation is the dominant pro-
process except that growth process is introduced. With
cess among the simultaneous processes in the present
Rej number increasing from 3200 to 4800, a new peak
study.
at around 1.5 mm appears on the new PSD. This is
Figure 13 shows the particle number density contour
caused by the growth and coagulation processes as
for simultaneous coagulation, nucleation and growth in
nucleation process forms much smaller particles rather
turbulent flows. Consistent with the variation of average
than particles with diameter of 1.5 mm, which is shown
diameter of particles, the maxima of the particle number
by the increase of average particle diameter with Rej
density contour also increases with increasing Rej num-
number increasing from 3200 to 4800 in Figure 6. How-
ber from 3200 to 4800 and then decreases with Rej num-
ever, as Rej number increases from 4800 to 6400, the
ber for larger than 4800. The variation of particle
value of the peak at 1.5 mm decreases very slightly while
number density contour also verifies the effect of Re
the value of the peak at around 0.6 mm increases signif-
number on the competition between coagulation and
icantly, which may be due to the enhanced nucleation
nucleation. The dominant process changes from
process as nucleation produces more particles with the
smallest size. The value of the peak at 0.6 mm increased
sharply again with Rej number increasing from 6400 to

Figure 12. PSD for simultaneous coagulation, nucleation and

growth in turbulent flows: Case A, Rej D 3200; Case B,
Rej D 4800; Case C, Rej D 6400; Case D, Rej D 12,800 (the PBSM
results are obtained on the basis of the method proposed by Figure 13. Particle number density (#/m3) contour for simulta-
Hounslow et al. 1988). neous coagulation, nucleation and growth in turbulent flows.

coagulation to nucleation with increasing Rej number
from 3200 to 12,800 in the present study. Comparing
with the results in Figure 10, regions with high particle
number density appear within the core of the jet in
Figures 13a–c, which may be due to the growth processes
taking place in these regions. The high particle number
density regions in Figure 13d, however, move from the
core of the jet/nozzle injection to the zone between the
second and the third partitions, and close to the wall of
the aerosol reactor. This may be because this zone
becomes a dead zone of flow and mixing for
Rej D 12,800, which leads to weakened coagulation pro-
cess in this dead zone of flow and mixing.
Figure 14 presents the variation of normalized particle
number density with the axial distance. It can be seen
that the variation of normalized particle number density
is basically the same for all the four studied Rej numbers
despite small differences, which increases first until a
peak appears between the second and the third partitions
of the aerosol reactor. Except for the case with Rej num-
ber of 12,800, the normalized particle number density
after the peak decreases, and then basically remains sta-
ble with slight increase at the outlet of the aerosol reactor
for all the other three studied cases. The variation of nor-
malized particle number density for Rej number ranging
from 3200 to 6400 can be explained by the competition
of multiple aerosol dynamic processes including coagula-
tion, nucleation and growth. However, the particle num-
ber density at the peak is so high that coagulation
process takes place, which reduces the particle number
density to a basically dynamic equilibrium between the
increasing factor (nucleation) and decreasing factor
(coagulation) of particle number density. Although coag-
ulation is not the dominant process in the four studied
cases, it is shown in Figure 14 that once the Rej number
is larger than 4800, the normalized particle number den-
sity increases due to the delay of turbulent mixing at
Figure 14. Normalized particle number density for simultaneous
coagulation, nucleation and growth in turbulent flows.
AEROSOL SCIENCE AND TECHNOLOGY 279
high injection velocity (Garrick 2015). As for the case
with Rej number of 12,800, the low particle number den-
sity near the outlet of the aerosol reactor may be caused
by the dead zone between the second and the third parti-
tions of the aerosol reactor where those particles are
trapped.
More detailed information about computational accu-
racy and efficiency of the present modified CFD-MC
method in Section S4 of the SI.
5. Conclusions
Typical simultaneous aerosol dynamic processes (i.e.,
coagulation, nucleation and growth) are widely encoun-
tered in turbulent flows. They are investigated with the
present modified Lagrangian PDF approach based CFD-
Monte Carlo method. The effect of Rej number on the
interactions between turbulence and aerosol dynamics is
fully studied. The results reveal the significant impact of
Rej number on both single aerosol process (e.g., coagula-
tion) and simultaneous competitive aerosol dynamic
processes in turbulent flows. This newly modified CFD-
Monte Carlo/PDF method renders an efficient method
to deal with the interactions between turbulence and
aerosol dynamics. The full PSD of aerosol particles is
readily obtained. The enhancing effect of turbulence on
coagulation is demonstrated by comparison of laminar
coagulation and turbulent coagulation. Further study of
the effect of turbulence on the PSDs of simultaneous
aerosol dynamics reveals the competition between aero-
sol dynamic processes, which also has significant impact
on the final PSD of particles. For simultaneous complex
aerosol dynamics in turbulent flows, turbulence has an
effect of broadening the PSD.
Funding
This work was supported by grants from the research student-
ship, Central Research Grant (Project No. G-YBF5) and
Mechanical Engineering Department of The Hong Kong Poly-
technic University. Last but not least, the financial support
from the National Natural Science Foundation of China (Proj-
ect No. 11572274) was also greatly appreciated for allowing the
authors’ further development and extension of this coupled
CFD-Monte Carlo method in the study of aerosol dynamics.
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